Experimental and computational insights into the anomalous thermal expansion of (NH4)ReO4

Saura-Múzquiz, Matilde; Mullens, Bryce G.; Avdeev, Maxim; Jharapla, Prathap Kumar; Vaitheeswaran, G.; Gupta, Mukul; Mittal, R.; Kennedy, Brendan J.

doi:10.1016/j.jssc.2022.123531

Cited by 1 publication

(1 citation statement)

References 37 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…However, the XPDF fits show a small amount of thermal expansion in the Re–O bond distance (Figure b). This is consistent with the unchanged Re–O peak at ∼1.7 Å observed in the variable-temperature data (Figure ) and is consistent with the rigid tetrahedra units identified in studies of other scheelite-type materials. ,,− As the Re–O bond distance is observed as the first peak in the XPDF data, this peak was also fitted using a single Gaussian, yielding a similar trend albeit with a smaller uncertainty (Figure S14).…”

Section: Resultssupporting

confidence: 87%

Tetrahedra Rotational and Displacive Disorder in the Scheelite-Type Oxide CsReO₄

Mullens,

Marlton,

Saura-Múzquiz

et al. 2024

Inorg. Chem.

Self Cite

View full text Add to dashboard Cite

Scheelite-type metal oxides are a notable class of functional materials, with applications including ionic conductivity, photocatalysis, and the safe storage of radioactive waste. To further engineer these materials for specific applications, a detailed understanding of how their properties can change under different conditions is required�not just in the long-range average structure but also in the short-range local structure. This paper outlines a detailed investigation of the metal oxide CsReO 4 , which exhibits an uncommon orthorhombic Pnma pseudo-scheelite-type structure at room temperature. Using synchrotron X-ray diffraction, the average structure of CsReO 4 is found to undergo a transformation from the orthorhombic Pnma pseudo-scheelite-type structure to the tetragonal I4 1 /a scheelite-type structure at ∼440 K. In the X-ray pair distribution function analysis, lattice strain and rotations of the ReO 4 tetrahedra are apparent above 440 K despite the increase in long-range average symmetry, revealing a disconnect between the structural models at different length scales. This study demonstrates how the bonding requirements and ionic radii of the A-site cation can induce disorder that is detectable at different length scales, affecting the physical properties of the material.

show abstract

Section: Resultssupporting

confidence: 87%

Tetrahedra Rotational and Displacive Disorder in the Scheelite-Type Oxide CsReO₄

Mullens,

Marlton,

Saura-Múzquiz

et al. 2024

Inorg. Chem.

Self Cite

View full text Add to dashboard Cite

show abstract

Experimental and computational insights into the anomalous thermal expansion of (NH4)ReO4

Cited by 1 publication

References 37 publications

Tetrahedra Rotational and Displacive Disorder in the Scheelite-Type Oxide CsReO₄

Tetrahedra Rotational and Displacive Disorder in the Scheelite-Type Oxide CsReO₄

Contact Info

Product

Resources

About

Experimental and computational insights into the anomalous thermal expansion of (NH4)ReO4

Cited by 1 publication

References 37 publications

Tetrahedra Rotational and Displacive Disorder in the Scheelite-Type Oxide CsReO4

Tetrahedra Rotational and Displacive Disorder in the Scheelite-Type Oxide CsReO4

Contact Info

Product

Resources

About

Tetrahedra Rotational and Displacive Disorder in the Scheelite-Type Oxide CsReO₄

Tetrahedra Rotational and Displacive Disorder in the Scheelite-Type Oxide CsReO₄